[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate

C31H21BrCl3N3O5 — CID 126402457

About [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate

[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126402457) has the molecular formula C31H21BrCl3N3O5 and a molecular weight of 701.79 g/mol. Its IUPAC name is [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126402457
• Molecular Formula: C31H21BrCl3N3O5
• Molecular Weight: 701.79 g/mol
• Exact Mass: 698.97
• IUPAC Name: [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C31H21BrCl3N3O5/c1-41-24-10-8-18(33)14-20(24)31(40)43-25-9-7-16(11-26(25)42-2)15-36-38-30(39)29-27(19-5-3-4-6-22(19)34)21-12-17(32)13-23(35)28(21)37-29/h3-15,37H,1-2H3,(H,38,39)
• InChIKey: PKVKBYONQKYMFK-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.79
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate (CID 126402457) is [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate.

What is the SMILES notation for [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

The canonical SMILES for [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC.

What is the InChIKey of [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

The InChIKey is PKVKBYONQKYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrCl3N3O5/c1-41-24-10-8-18(33)14-20(24)31(40)43-25-9-7-16(11-26(25)42-2)15-36-38-30(39)29-27(19-5-3-4-6-22(19)34)21-12-17(32)13-23(35)28(21)37-29/h3-15,37H,1-2H3,(H,38,39).

What are the key properties of [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

[4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 701.79 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126402457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).